3-[(3,5-dichloro-2-iodobenzoyl)-propan-2-ylamino]propanoic acid

C13H14Cl2INO3 — CID 60832093

IUPAC3-[(3,5-dichloro-2-iodobenzoyl)-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)c1cc(Cl)cc(Cl)c1I
InChIInChI=1S/C13H14Cl2INO3/c1-7(2)17(4-3-11(18)19)13(20)9-5-8(14)6-10(15)12(9)16/h5-7H,3-4H2,1-2H3,(H,18,19)
InChIKeyBOFYUKAEWWQWND-UHFFFAOYSA-N
MW430.07 g/mol
LogP3.92
Rot. Bonds5

About 3-[(3,5-dichloro-2-iodobenzoyl)-propan-2-ylamino]propanoic acid

3-[(3,5-dichloro-2-iodobenzoyl)-propan-2-ylamino]propanoic acid (PubChem CID 60832093) has the molecular formula C13H14Cl2INO3 and a molecular weight of 430.07 g/mol. Its IUPAC name is 3-[(3,5-dichloro-2-iodobenzoyl)-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3,5-dichloro-2-iodobenzoyl)-propan-2-ylamino]propanoic acid
PubChem CID60832093
Molecular FormulaC13H14Cl2INO3
Molecular Weight430.07 g/mol
Exact Mass428.94
IUPAC Name3-[(3,5-dichloro-2-iodobenzoyl)-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)c1cc(Cl)cc(Cl)c1I
InChIInChI=1S/C13H14Cl2INO3/c1-7(2)17(4-3-11(18)19)13(20)9-5-8(14)6-10(15)12(9)16/h5-7H,3-4H2,1-2H3,(H,18,19)
InChIKeyBOFYUKAEWWQWND-UHFFFAOYSA-N
XLogP3.92
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.07
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dichloro-2-iodobenzoyl)-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(3,5-dichloro-2-iodobenzoyl)-propan-2-ylamino]propanoic acid (CID 60832093) is 3-[(3,5-dichloro-2-iodobenzoyl)-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(3,5-dichloro-2-iodobenzoyl)-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(3,5-dichloro-2-iodobenzoyl)-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)c1cc(Cl)cc(Cl)c1I.
What is the InChIKey of 3-[(3,5-dichloro-2-iodobenzoyl)-propan-2-ylamino]propanoic acid?
The InChIKey is BOFYUKAEWWQWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2INO3/c1-7(2)17(4-3-11(18)19)13(20)9-5-8(14)6-10(15)12(9)16/h5-7H,3-4H2,1-2H3,(H,18,19).
What are the key properties of 3-[(3,5-dichloro-2-iodobenzoyl)-propan-2-ylamino]propanoic acid?
3-[(3,5-dichloro-2-iodobenzoyl)-propan-2-ylamino]propanoic acid has a molecular weight of 430.07 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dichloro-2-iodobenzoyl)-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 60832093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).